1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

C16H15ClN4O3S — CID 25481626

IUPAC1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1C[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H15ClN4O3S/c17-11-3-4-14-10(6-11)7-15(24-14)13(22)9-25-16-18-19-20-21(16)8-12-2-1-5-23-12/h3-4,6-7,12H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyWNFSKSVQBNSVGJ-LBPRGKRZSA-N
MW378.84 g/mol
LogP3.23
Rot. Bonds6

About 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone

1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (PubChem CID 25481626) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
PubChem CID25481626
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1C[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H15ClN4O3S/c17-11-3-4-14-10(6-11)7-15(24-14)13(22)9-25-16-18-19-20-21(16)8-12-2-1-5-23-12/h3-4,6-7,12H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyWNFSKSVQBNSVGJ-LBPRGKRZSA-N
XLogP3.23
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259132
N-(2,5-dichlorophenyl)-3-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 42887779
1-(3-fluoro-4-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 18099029
5-chloro-2-methoxy-N'-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 146087102
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
5-chloro-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 75498623
1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 94797823
5-chloro-1-methyl-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole
CID 47045903
5-chloro-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19240931
N-[(2R)-2-(2,4-dichlorophenyl)pentyl]-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 25466393
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone (CID 25481626) is 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1C[C@@H]1CCCO1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
The InChIKey is WNFSKSVQBNSVGJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c17-11-3-4-14-10(6-11)7-15(24-14)13(22)9-25-16-18-19-20-21(16)8-12-2-1-5-23-12/h3-4,6-7,12H,1-2,5,8-9H2/t12-/m0/s1.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone?
1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone has a molecular weight of 378.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 25481626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).